2,5-dimethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 572507
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(nc(sc1C)C)C(=O)NCCN(CCc1ccccc1)C
• Canonical SMILES: CN(CCc1ccccc1)CCNC(=O)c1nc(sc1C)C
• InChI: InChI=1S/C17H23N3OS/c1-13-16(19-14(2)22-13)17(21)18-10-12-20(3)11-9-15-7-5-4-6-8-15/h4-8H,9-12H2,1-3H3,(H,18,21)
• InChIKey: HGBHUHLJBORVJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}-1,3-thiazole-4-carboxamide
• 别名: 2,5-dimethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.148887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.027916193
• LogD (pH = 7.4): 1.7812767
• Log P: 2.8929098
• 摩尔折射率: 91.7532 cm^3
• 极化性: 34.720783 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.51
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7